ThTlPdS3
Alexandria ALEXAlex-ID: agm005035366 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_529_spg11
Th(TlS)4 Tl2Pd3S2 ThS2 PdS
2022-07-07 08:24:30.834206
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035366).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005035366
data_agm005035366
_cell_length_a 4.20274
_cell_length_b 8.76729
_cell_length_c 9.27513
_cell_angle_alpha 106.97907
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 326.86031
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th1 Th 0.25000 0.68925 0.16320 1.00000
Th2 Th 0.75000 0.31075 0.83680 1.00000
Tl1 Tl 0.25000 0.19262 0.23131 1.00000
Tl2 Tl 0.75000 0.80738 0.76869 1.00000
Pd1 Pd 0.25000 0.09882 0.55914 1.00000
Pd2 Pd 0.75000 0.90118 0.44086 1.00000
S1 S 0.75000 0.88114 0.13243 1.00000
S2 S 0.25000 0.11886 0.86757 1.00000
S3 S 0.25000 0.79608 0.47758 1.00000
S4 S 0.75000 0.20392 0.52242 1.00000
S5 S 0.75000 0.46627 0.15260 1.00000
S6 S 0.25000 0.53373 0.84740 1.00000
获取直接链接